(2S,4R)-N-methyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 587356
• 分子式: C22H24F3N5O2S
• 平均质量: 479.5184696
• 单一同位素质量: 479.16028069
• SMILES: N1([C@H](C(=O)N(Cc2nocc2)C)C[C@@H](Sc2n(ccn2)C)C1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C([C@@H]1C[C@H](CN1Cc1ccc(cc1)C(F)(F)F)Sc1nccn1C)N(Cc1nocc1)C
• InChI: InChI=1S/C22H24F3N5O2S/c1-28-9-8-26-21(28)33-18-11-19(20(31)29(2)13-17-7-10-32-27-17)30(14-18)12-15-3-5-16(6-4-15)22(23,24)25/h3-10,18-19H,11-14H2,1-2H3/t18-,19+/m1/s1
• InChIKey: SBUBCQRPFQFAFQ-MOPGFXCFSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-N-methyl-4-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-N-methyl-4-[(1-methylimidazol-2-yl)sulfanyl]-N-(1,2-oxazol-3-ylmethyl)-1-{[4-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• 别名: (4R)-N-(3-isoxazolylmethyl)-N-methyl-4-[(1-methyl-1H-imidazol-2-yl)thio]-1-[4-(trifluoromethyl)benzyl]-L-prolinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4360967
• LogD (pH = 7.4): 3.0037715
• Log P: 3.175417
• 摩尔折射率: 120.467 cm^3
• 极化性: 44.986794 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.45
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 7